Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations | |
Dai, Jianhong1; Wang, Lijuan1; Wu, Xin1; Song, Yan1; Yang, Rui2 | |
刊名 | MATERIALS TODAY COMMUNICATIONS |
2018-12-01 | |
卷号 | 17页码:40-45 |
关键词 | First principles TiO2 Alloying elements Stability Diffusion |
ISSN号 | 2352-4928 |
DOI | 10.1016/j.mtcomm.2018.08.007 |
通讯作者 | Wang, Lijuan(lijuanwangjlu@163.com) ; Song, Yan(sy@hitwh.edu.cn) |
英文摘要 | First principles calculations were employed to study the influence of alloying elements of Si, Cr, Mn, Fe, Co, Ni, Cu, Nb, Mo, Pd, Ag, Sn, La, Ce, Hf, Ta, and Pt on the stabilities of rutile TiO2, and their diffusion properties. Calculations illustrated that most alloying elements own positive occupation energies in TiO2 except Hf, Ce, and Ta, which generate negative formation energies for the substitutional systems. The interstitial systems show smaller formation energies than the substitutional systems. Four possible diffusion pathways were then studied to explore the diffusion properties of alloying elements in TiO2. All the selected alloying elements show small diffusion barriers in TiO2. Therefore, the alloying elements will easily diffuse in titanium oxides, and may affect the oxidation resistant properties of titanium intermetallics. |
资助项目 | National Basic Research Programme of China[2016YFB0701301] ; National Natural Science Foundation of China[21503056] |
WOS研究方向 | Materials Science |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000453844500005 |
资助机构 | National Basic Research Programme of China ; National Natural Science Foundation of China |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/130645] |
专题 | 金属研究所_中国科学院金属研究所 |
通讯作者 | Wang, Lijuan; Song, Yan |
作者单位 | 1.Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China 2.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China |
推荐引用方式 GB/T 7714 | Dai, Jianhong,Wang, Lijuan,Wu, Xin,et al. Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations[J]. MATERIALS TODAY COMMUNICATIONS,2018,17:40-45. |
APA | Dai, Jianhong,Wang, Lijuan,Wu, Xin,Song, Yan,&Yang, Rui.(2018).Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations.MATERIALS TODAY COMMUNICATIONS,17,40-45. |
MLA | Dai, Jianhong,et al."Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations".MATERIALS TODAY COMMUNICATIONS 17(2018):40-45. |
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